8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine

C12H15ClFNS — CID 82887919

IUPAC8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCNC1c2cc(F)cc(Cl)c2CSC1(C)C
InChIInChI=1S/C12H15ClFNS/c1-12(2)11(15-3)8-4-7(14)5-10(13)9(8)6-16-12/h4-5,11,15H,6H2,1-3H3
InChIKeyWDKQYWOMKLVEKF-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.77
Rot. Bonds1

About 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine

8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82887919) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82887919
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCNC1c2cc(F)cc(Cl)c2CSC1(C)C
InChIInChI=1S/C12H15ClFNS/c1-12(2)11(15-3)8-4-7(14)5-10(13)9(8)6-16-12/h4-5,11,15H,6H2,1-3H3
InChIKeyWDKQYWOMKLVEKF-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine (CID 82887919) is 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine is CNC1c2cc(F)cc(Cl)c2CSC1(C)C.
What is the InChIKey of 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is WDKQYWOMKLVEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-12(2)11(15-3)8-4-7(14)5-10(13)9(8)6-16-12/h4-5,11,15H,6H2,1-3H3.
What are the key properties of 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine?
8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 259.78 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-N,3,3-trimethyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82887919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).